SCHEMBL2083601

SCHEMBL2083601

Cc1cnc(CN(CCCCN(C)C(N)=O)Cc2ncccc2C(C)C)c(C)c1

nearest known ligand 0.44

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
CXCR4 P61073 12/20 0.44
HDAC6 Q9UBN7 2/20 0.33
CHRM2 P08172 2/20 0.33
CHRM4 P08173 2/20 0.33
CHRM5 P08912 2/20 0.33
CHRM1 P11229 2/20 0.33
CHRM3 P20309 2/20 0.33
ALDH1A1 P00352 1/20 0.31
MAPT P10636 1/20 0.31
MAPK1 P28482 1/20 0.31
KMT2A Q03164 1/20 0.31
ATM Q13315 1/20 0.31
TMEM97 Q5BJF2 2/20 0.30
SIGMAR1 Q99720 2/20 0.30
BCHE P06276 1/20 0.30
ACHE P22303 1/20 0.30

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL2085287 0.90 CXCR4 (0.44) CXCR4CHRM2CHRM4CHRM5CHRM1
SCHEMBL2083180 0.89 CXCR4 (0.41) CXCR4HDAC6TMEM97SIGMAR1
SCHEMBL2082807 0.87 CXCR4 (0.43) CXCR4HDAC6CHRM2CHRM4CHRM5
SCHEMBL2084977 0.86 CXCR4 (0.59) CXCR4CHRM2CHRM4CHRM5CHRM1
SCHEMBL2084051 0.86 CXCR4 (0.46) CXCR4CHRM2CHRM4CHRM5CHRM1
SCHEMBL2086636 0.83 CXCR4 (0.45) CXCR4CHRM2CHRM4CHRM5CHRM1
SCHEMBL12935312 0.82 CXCR4 (0.40) CXCR4HDAC6ATMTMEM97SIGMAR1
SCHEMBL2083387 0.82 CXCR4 (0.45) CXCR4CHRM2CHRM4CHRM5CHRM1
SCHEMBL2086012 0.81 CXCR4 (0.40) CXCR4HDAC6ALDH1A1MAPTMAPK1
SCHEMBL2086635 0.81 CXCR4 (0.43) CXCR4HDAC6CHRM2CHRM4CHRM5

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 17 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7863293-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2011-01-04 US claimed
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED CORPORATION (CA) 2008-10-16 US claimed
US-7291631-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2007-11-06 US claimed
EP-1613613-B1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS GENZYME CORP (US) 2021-06-02 EP disclosed
US-7863293-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2011-01-04 US disclosed
US-7863293-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2011-01-04 US disclosed
US-7863293-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2011-01-04 US disclosed
EP-1613613-A4 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED INC (CA) 2009-03-25 EP disclosed
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED CORPORATION (CA) 2008-10-16 US disclosed
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED CORPORATION (CA) 2008-10-16 US disclosed
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED CORPORATION (CA) 2008-10-16 US disclosed
US-7291631-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2007-11-06 US disclosed
US-7291631-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2007-11-06 US disclosed
US-7291631-B2 CXCR4 chemokine receptor binding compounds GENZYME CORPORATION (US) 2007-11-06 US disclosed
EP-1613613-A2 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED INC. (CA) 2006-01-11 EP disclosed
WO-2004091518-A2 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS ANORMED INC. (CA) 2004-10-28 WO disclosed
US-20040209921-A1 CXCR4 chemokine receptor binding comounds ANORMED CORPORATION (CA) 2004-10-21 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20040209921-A1 CXCR4 chemokine receptor binding comounds CXCR4, CXCR1, CXCR3 CXCR4 1/4885HDAC6 3403/4885CHRM2 785/4885
US-20080255197-A1 CXCR4 CHEMOKINE RECEPTOR BINDING COMPOUNDS CXCR4, CXCR1, CXCR3 CXCR4 1/4885HDAC6 2532/4885CHRM2 655/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.